(2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C13H13F3N2O9 — CID 68814317

IUPAC(2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNc1cc(C(F)(F)F)c([N+](=O)[O-])cc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H13F3N2O9/c14-13(15,16)3-1-4(17)6(2-5(3)18(24)25)26-12-9(21)7(19)8(20)10(27-12)11(22)23/h1-2,7-10,12,19-21H,17H2,(H,22,23)/t7-,8-,9+,10-,12?/m0/s1
InChIKeyHLPWBGUTFYMWSF-SDQGTYQYSA-N
MW398.25 g/mol
LogP-0.53
Rot. Bonds4

About (2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 68814317) has the molecular formula C13H13F3N2O9 and a molecular weight of 398.25 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID68814317
Molecular FormulaC13H13F3N2O9
Molecular Weight398.25 g/mol
Exact Mass398.06
IUPAC Name(2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNc1cc(C(F)(F)F)c([N+](=O)[O-])cc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H13F3N2O9/c14-13(15,16)3-1-4(17)6(2-5(3)18(24)25)26-12-9(21)7(19)8(20)10(27-12)11(22)23/h1-2,7-10,12,19-21H,17H2,(H,22,23)/t7-,8-,9+,10-,12?/m0/s1
InChIKeyHLPWBGUTFYMWSF-SDQGTYQYSA-N
XLogP-0.53
TPSA185.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 124916397
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 22817847
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid
CID 163519328
CID 176697532
CID 176697532
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11235865
(2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10324708
6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163173750
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 68814317) is (2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is HLPWBGUTFYMWSF-SDQGTYQYSA-N. The full InChI is InChI=1S/C13H13F3N2O9/c14-13(15,16)3-1-4(17)6(2-5(3)18(24)25)26-12-9(21)7(19)8(20)10(27-12)11(22)23/h1-2,7-10,12,19-21H,17H2,(H,22,23)/t7-,8-,9+,10-,12?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 398.25 g/mol, XLogP of -0.53, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 68814317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).